ACCESSION: MSBNK-Nihon_Univ-NU000290
RECORD_TITLE: 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V
DATE: 2016.01.19 (Created 2013.02.22)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allo-isodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0045
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-WFTUMUMQSA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-d3af075ec2f1571188f6
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.16 6343 24
  62.11 4810 18
  69.14 3328 13
  71.15 4871 19
  80.05 2722 10
  81.12 3939 15
  97.03 2312 9
  109.12 2705 10
  113.04 4179 16
  123.12 5323 20
  233.19 2423 9
  263.24 2876 11
  287.24 8171 31
  299.24 3789 14
  315.25 7975 31
  317.27 5549 21
  325.25 8404 32
  327.27 70422 269
  328.27 19418 74
  329.27 7274 28
  341.25 7532 29
  343.26 124232 475
  344.27 33673 129
  345.28 82068 314
  346.28 21522 82
  347.29 18631 71
  348.30 4873 19
  353.25 3542 14
  355.26 5132 20
  371.26 3922 15
  373.27 7827 30
  375.29 12955 50
  376.30 3916 15
  377.31 17757 68
  378.31 5343 20
  379.32 5046 19
  389.27 5238 20
  391.28 261175 999
  392.29 74566 285
  393.29 13829 53
  411.25 3476 13
  413.27 2890 11
  427.26 5652 22
  485.29 3238 12
  783.57 23819 91
  784.58 12950 50
  785.59 4030 15
  805.56 36822 141
  806.56 19452 74
  807.57 6412 25
//